[molpro-user] Error in molpro test jobs

Cayo Emilio cayoquimica at gmail.com
Fri Apr 8 18:33:57 CEST 2016


Dear Molpro community,

I am trying to make some tests about Molpro's 2012.1.15 performance. I was
able to install it correctly on a Ubuntu system, with gfortran, MKL and
ga/mpich.
I am now trying to install it with ifort, MKL and impi and I am having some
problems with the test jobs.
I discovered that recent fortran versions may have problems, so I got the
2011 ifort (MKL and impi also, which probably was used in Molpro 2012
tests), version number 13.0.1. I am trying to install it on a Ubuntu 12.04
The following test jobs are giving erros:

n2_fciqmc.test (this is taking too long in full ci program. I left it
running for more than 12 hours and it didn't printed anything in the full
ci part of the output)

co_qcidip.test
cs2_qcitgrad_c2v.test
cs2_qcitgrad_d2h.test
form_dmp4.test
form_optloc.test
form_optlqci.test
form_optqci.test
h2o_vdz_qcisd.test
h2o_vdz_qcisd_opt.test
sf6_dmp4.test
This ones are all returning wrong properties. Only one .errout is attached,
the others have very similar errors.

I don't know how to proceed, any help will be appreciated.
Thanks in advance

Cayo Gonçalves
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